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MassBank Record: MSBNK-Waters-WA000837

Domperidone; LC-ESI-Q; MS; POS; 15 V, 30 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Waters-WA000837
RECORD_TITLE: Domperidone; LC-ESI-Q; MS; POS; 15 V, 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Domperidone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H24ClN5O2
CH$EXACT_MASS: 425.16185
CH$SMILES: Clc(c5)cc(N1)c(c5)N(C(C2)CCN(CCCN(C(=O)3)c(c4)c(ccc4)N3)C2)C(=O)1
CH$IUPAC: InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
CH$LINK: CAS 57808-66-9
CH$LINK: INCHIKEY FGXWKSZFVQUSTL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1045116

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 13.000 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 15 V, 30 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-004i-0100900000-877cbc091f999b43d1eb
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  102 8 8
  112 8 8
  114 20 20
  117 47 47
  121 24 24
  122 12 12
  128 12 12
  140 8 8
  154 8 8
  157 8 8
  172 8 8
  173 8 8
  175 20 20
  181 8 8
  184 125 125
  194 8 8
  198 8 8
  206 8 8
  229 16 16
  243 8 8
  268 8 8
  274 8 8
  283 12 12
  287 12 12
  309 12 12
  326 8 8
  393 12 12
  407 8 8
  408 302 302
  409 63 63
  410 8 8
  426 999 999
  427 196 196
  428 400 400
  429 74 74
  430 12 12
  440 8 8
  442 8 8
  448 20 20
  449 47 47
  450 12 12
  464 8 8
  477 16 16
  532 8 8
  538 8 8
  583 8 8
//

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